All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-134.993372
Energy at 298.15K	-135.001457
Nuclear repulsion energy	82.277443

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3385	3350	2.38
2	A'	3040	3009	38.51
3	A'	2965	2934	39.68
4	A'	2960	2930	18.80
5	A'	1618	1601	15.01
6	A'	1454	1439	1.32
7	A'	1434	1419	0.02
8	A'	1353	1339	6.04
9	A'	1331	1317	14.14
10	A'	1133	1121	8.19
11	A'	1042	1031	21.93
12	A'	886	877	90.34
13	A'	849	841	65.46
14	A'	387	383	4.97
15	A"	3464	3428	0.44
16	A"	3044	3012	45.51
17	A"	3000	2969	10.06
18	A"	1446	1431	6.29
19	A"	1356	1342	0.01
20	A"	1232	1220	0.04
21	A"	980	970	1.15
22	A"	754	746	1.68
23	A"	292	289	33.90
24	A"	250	247	9.37

Unscaled Zero Point Vibrational Energy (zpe) 19826.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 19622.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)

A	B	C
1.05685	0.28894	0.25814

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.318	-0.075	0.000
C2	0.000	0.575	0.000
C3	1.216	-0.362	0.000
H4	2.165	0.201	0.000
H5	1.212	-1.014	0.891
H6	1.212	-1.014	-0.891
H7	0.044	1.240	-0.882
H8	0.044	1.240	0.882
H9	-1.374	-0.700	0.812
H10	-1.374	-0.700	-0.812

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4700	2.5506	3.4946	2.8420	2.8420	2.0891	2.0891	1.0258	1.0258
C2	1.4700		1.5354	2.1975	2.1881	2.1881	1.1052	1.1052	2.0426	2.0426
C3	2.5506	1.5354		1.1037	1.1039	1.1039	2.1718	2.1718	2.7352	2.7352
H4	3.4946	2.1975	1.1037		1.7829	1.7829	2.5210	2.5210	3.7413	3.7413
H5	2.8420	2.1881	1.1039	1.7829		1.7816	3.0960	2.5384	2.6061	3.1119
H6	2.8420	2.1881	1.1039	1.7829	1.7816		2.5384	3.0960	3.1119	2.6061
H7	2.0891	1.1052	2.1718	2.5210	3.0960	2.5384		1.7636	2.9399	2.4041
H8	2.0891	1.1052	2.1718	2.5210	2.5384	3.0960	1.7636		2.4041	2.9399
H9	1.0258	2.0426	2.7352	3.7413	2.6061	3.1119	2.9399	2.4041		1.6235
H10	1.0258	2.0426	2.7352	3.7413	3.1119	2.6061	2.4041	2.9399	1.6235

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.120		N1	C2	H7	107.591
N1	C2	H8	107.591		C2	N1	H9	108.547
C2	N1	H10	108.547		C2	C3	H4	111.702
C2	C3	H5	110.946		C2	C3	H6	110.946
C3	C2	H7	109.592		C3	C2	H8	109.592
H4	C3	H5	107.733		H4	C3	H6	107.733
H5	C3	H6	107.604		H7	C2	H8	105.849
H9	N1	H10	104.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.494
2	C	-0.144
3	C	-0.403
4	H	0.122
5	H	0.120
6	H	0.120
7	H	0.116
8	H	0.116
9	H	0.224
10	H	0.224

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.835	-0.939	0.000	1.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.519 2.367 0.000 y 2.367 -20.035 0.000 z 0.000 0.000 -19.027

Traceless   x y z x -3.988 2.367 0.000 y 2.367 1.238 0.000 z 0.000 0.000 2.750

Polar 3z2-r2 5.500 x2-y2 -3.484 xy 2.367 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	5.172	0.202	0.000
y	0.202	4.618	0.000
z	0.000	0.000	4.562

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-134.992427
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)

A	B	C
1.05685	0.28894	0.25814

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability